关键词: 计算机辅助药物设计, 血必净, 中药复方, 药效物质基础, 多靶点

Abstract:

The inflammatory effects, pharmacodynamical basis, and multi-targeting properties of Xuebijing, a traditional Chinese medicine (TCM) prescription, were investigated on molecular level. Using computer aided drug design (CADD) consisting of homology modeling, molecular docking, pharmacophore construction, and virtual screening was carried out to search for the molecules included in Xuebijing that inhibit the three inflammatory related targets: 5-lipoxygenase (5-LOX), cyclooxygenase-2 (COX-2), and IKK-2. An aggregate analysis was then performed to evaluate the chemical compositions of Xuebijing molecules. There were 30, 36, and 8 molecules that showed good interaction with the inflammatory targets: 5-LOX, COX-2, and IKK-2, respectively. There were 16 molecules that inhibited two or three targets among which 15 molecules inhibited both 5-LOX and COX-2, rosmarinic acid inhibits all targets. This investigation shows that there are many multi-targeting molecules in Xuebijing. Our research gives a molecular description of the multi-target effect and a pharmacodynamical material basis of the inflammatory effect. On the other hand, as multi-target could be a new trend in the field of drug design, our research points the way to discovering new anti-inflammation entities.

Key words: Computer aided drug design, Xuebijing, Traditional Chinese medicine, Pharmacodynamical material basis, Multi-target